Summary

IMPPAT Phytochemical identifier: IMPHY007887

Phytochemical name: Edgeworoside B

Synonymous chemical names:
edgeworoside b

External chemical identifiers:
CID:101835681

---

Chemical structure information

SMILES:
OC[C@@]1(O)CO[C@H]([C@@H]1O)Oc1ccc2c(c1c1c(O)ccc3c1oc(=O)c(c3)Oc1ccc3c(c1)oc(=O)cc3)oc(=O)cc2

InChI:
InChI=1S/C32H22O13/c33-13-32(39)14-40-31(29(32)37)43-20-8-3-16-5-10-24(36)44-27(16)26(20)25-19(34)7-2-17-11-22(30(38)45-28(17)25)41-18-6-1-15-4-9-23(35)42-21(15)12-18/h1-12,29,31,33-34,37,39H,13-14H2/t29-,31-,32+/m0/s1

InChIKey:
RWKYICRZKBNXQX-RUHGTMQNSA-N

DeepSMILES:
OC[C@@]O)CO[C@H][C@@H]5O))Occcccc6ccO)cccc6oc=O)cc6)Occcccc6)oc=O)cc6))))))))))))))))))))oc=O)cc6

Functional groups:
CO, c=O, cO, cO[C@@H](C)OC, cOc, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(Oc3cc4cccc(-c5c(OC6CCCO6)ccc6ccc(=O)oc56)c4oc3=O)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OC3CC4CCCC(C5C(OC6CCCO6)CCC6CCC(O)OC65)C4OC3O)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CC3CC4CCCC(C5C(CC6CCCC6)CCC6CCC(C)CC65)C4CC3C)CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.431

---

Chemical structure download